2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid

C17H17NO6S — CID 6026636

IUPAC2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid
SMILESC=CCN1C(=O)S/C(=C\c2ccc(OCC(=O)O)c(OCC)c2)C1=O
InChIInChI=1S/C17H17NO6S/c1-3-7-18-16(21)14(25-17(18)22)9-11-5-6-12(24-10-15(19)20)13(8-11)23-4-2/h3,5-6,8-9H,1,4,7,10H2,2H3,(H,19,20)/b14-9-
InChIKeyCMMXTGQPMSAKBZ-ZROIWOOFSA-N
MW363.39 g/mol
LogP2.77
Rot. Bonds8

About 2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid

2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid (PubChem CID 6026636) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is 2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid
PubChem CID6026636
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Name2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid
SMILESC=CCN1C(=O)S/C(=C\c2ccc(OCC(=O)O)c(OCC)c2)C1=O
InChIInChI=1S/C17H17NO6S/c1-3-7-18-16(21)14(25-17(18)22)9-11-5-6-12(24-10-15(19)20)13(8-11)23-4-2/h3,5-6,8-9H,1,4,7,10H2,2H3,(H,19,20)/b14-9-
InChIKeyCMMXTGQPMSAKBZ-ZROIWOOFSA-N
XLogP2.77
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 1210431
(5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 2195853
ethyl 2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 126071487
2-[2-ethoxy-4-[(E)-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27421515
2-[4-[(Z)-(2,4-dioxo-3-pentyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 126214471
ethyl 2-[4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 126078482
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 6614570
5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 2928293
2-[2-ethoxy-4-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27421323
2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1327381
N-(3,4-dimethylphenyl)-2-[2-ethoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 73382249
(5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126014634

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid (CID 6026636) is 2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid is C=CCN1C(=O)S/C(=C\c2ccc(OCC(=O)O)c(OCC)c2)C1=O.
What is the InChIKey of 2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid?
The InChIKey is CMMXTGQPMSAKBZ-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-3-7-18-16(21)14(25-17(18)22)9-11-5-6-12(24-10-15(19)20)13(8-11)23-4-2/h3,5-6,8-9H,1,4,7,10H2,2H3,(H,19,20)/b14-9-.
What are the key properties of 2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid?
2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid has a molecular weight of 363.39 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 6026636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).